2-[(5-bromofuran-2-yl)methylamino]-2-oxoacetic acid

C7H6BrNO4 — CID 131209047

IUPAC2-[(5-bromofuran-2-yl)methylamino]-2-oxoacetic acid
SMILESO=C(O)C(=O)NCc1ccc(Br)o1
InChIInChI=1S/C7H6BrNO4/c8-5-2-1-4(13-5)3-9-6(10)7(11)12/h1-2H,3H2,(H,9,10)(H,11,12)
InChIKeyPXMIGXMCZNQNCV-UHFFFAOYSA-N
MW248.03 g/mol
LogP0.74
Rot. Bonds2

About 2-[(5-bromofuran-2-yl)methylamino]-2-oxoacetic acid

2-[(5-bromofuran-2-yl)methylamino]-2-oxoacetic acid (PubChem CID 131209047) has the molecular formula C7H6BrNO4 and a molecular weight of 248.03 g/mol. Its IUPAC name is 2-[(5-bromofuran-2-yl)methylamino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(5-bromofuran-2-yl)methylamino]-2-oxoacetic acid
PubChem CID131209047
Molecular FormulaC7H6BrNO4
Molecular Weight248.03 g/mol
Exact Mass246.95
IUPAC Name2-[(5-bromofuran-2-yl)methylamino]-2-oxoacetic acid
SMILESO=C(O)C(=O)NCc1ccc(Br)o1
InChIInChI=1S/C7H6BrNO4/c8-5-2-1-4(13-5)3-9-6(10)7(11)12/h1-2H,3H2,(H,9,10)(H,11,12)
InChIKeyPXMIGXMCZNQNCV-UHFFFAOYSA-N
XLogP0.74
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.03
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[(5-bromofuran-2-yl)methyl]urea
CID 131219763
2-[(5-bromofuran-2-yl)methylamino]acetamide
CID 16790036
N-benzyl-2-[(5-bromofuran-2-yl)methylamino]acetamide
CID 54881657
3-[(5-bromofuran-2-yl)methylamino]-2,2,3-trimethylbutanoic acid
CID 65265100
1-(5-bromofuran-2-yl)-N-methylmethanamine
CID 16787243
1-[(5-bromofuran-2-yl)methyl]-2,3-dimethylguanidine
CID 130941718
2-[(5-bromofuran-2-yl)methylamino]-2-cyclopropylacetic acid
CID 62696800
2-[(5-bromofuran-2-yl)methylamino]-3-methylpentanoic acid
CID 82344547
2-(5-bromofuran-2-yl)ethylurea
CID 131153537
4-[(5-bromofuran-2-yl)methylamino]-N,N-dimethylbenzamide
CID 43681973
2-[(4-bromophenyl)methylamino]-2-oxoacetic acid;ethane
CID 145068790
(5-bromofuran-2-yl)methyl carbonochloridate
CID 83824718

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromofuran-2-yl)methylamino]-2-oxoacetic acid?
The IUPAC name of 2-[(5-bromofuran-2-yl)methylamino]-2-oxoacetic acid (CID 131209047) is 2-[(5-bromofuran-2-yl)methylamino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(5-bromofuran-2-yl)methylamino]-2-oxoacetic acid?
The canonical SMILES for 2-[(5-bromofuran-2-yl)methylamino]-2-oxoacetic acid is O=C(O)C(=O)NCc1ccc(Br)o1.
What is the InChIKey of 2-[(5-bromofuran-2-yl)methylamino]-2-oxoacetic acid?
The InChIKey is PXMIGXMCZNQNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO4/c8-5-2-1-4(13-5)3-9-6(10)7(11)12/h1-2H,3H2,(H,9,10)(H,11,12).
What are the key properties of 2-[(5-bromofuran-2-yl)methylamino]-2-oxoacetic acid?
2-[(5-bromofuran-2-yl)methylamino]-2-oxoacetic acid has a molecular weight of 248.03 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromofuran-2-yl)methylamino]-2-oxoacetic acid is sourced from PubChem (CID 131209047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).